(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone

C20H23N3O — CID 171950606

IUPAC(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)n1
InChIInChI=1S/C20H23N3O/c1-14-9-10-21-20(22-14)19(24)16-11-17-7-8-18(12-16)23(17)13-15-5-3-2-4-6-15/h2-6,9-10,16-18H,7-8,11-13H2,1H3
InChIKeyKYEJCRKNVMNETI-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.41
Rot. Bonds4

About (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone (PubChem CID 171950606) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
PubChem CID171950606
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)n1
InChIInChI=1S/C20H23N3O/c1-14-9-10-21-20(22-14)19(24)16-11-17-7-8-18(12-16)23(17)13-15-5-3-2-4-6-15/h2-6,9-10,16-18H,7-8,11-13H2,1H3
InChIKeyKYEJCRKNVMNETI-UHFFFAOYSA-N
XLogP3.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 171944096
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
CID 171937465
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950608
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 171941761
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171943972

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone (CID 171950606) is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone is Cc1ccnc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)n1.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
The InChIKey is KYEJCRKNVMNETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-9-10-21-20(22-14)19(24)16-11-17-7-8-18(12-16)23(17)13-15-5-3-2-4-6-15/h2-6,9-10,16-18H,7-8,11-13H2,1H3.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone?
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone is sourced from PubChem (CID 171950606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).